Mn3Be
Traditional Materials TRAMP-ID: mp-974571 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mn3Be
MP-ID
mp-974571
Elements
2
Sites
8
Density
7.2009
g/cm³
Volume
80.17
ų
Cell a
4.7908
Å
Cell b
4.7908
Å
Cell c
4.0334
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.42 | 4.1489 | 11.1 | (1,0,-1,0) |
| 30.92 | 2.8920 | 59.7 | (1,0,-1,1) |
| 37.55 | 2.3954 | 19.0 | (2,-1,-1,0) |
| 43.63 | 2.0745 | 37.1 | (2,0,-2,0) |
| 44.95 | 2.0167 | 45.5 | (0,0,0,2) |
| 49.40 | 1.8448 | 50.0 | (2,-2,0,1) |
| 49.40 | 1.8448 | 100.0 | (2,0,-2,1) |
| 50.31 | 1.8138 | 2.1 | (1,0,-1,2) |
| 58.89 | 1.5682 | 5.4 | (3,-1,-2,0) |
| 59.96 | 1.5427 | 8.6 | (2,-1,-1,2) |
| 63.67 | 1.4616 | 4.7 | (3,-1,-2,1) |
| 63.67 | 1.4616 | 2.4 | (2,1,-3,1) |
| 64.44 | 1.4460 | 6.9 | (2,-2,0,2) |
| 64.44 | 1.4460 | 13.9 | (2,0,-2,2) |
| 67.76 | 1.3830 | 2.0 | (3,0,-3,0) |
| 72.21 | 1.3082 | 1.0 | (3,0,-3,1) |
| 74.14 | 1.2790 | 3.9 | (1,0,-1,3) |
| 77.03 | 1.2379 | 3.0 | (3,-1,-2,2) |
| 77.03 | 1.2379 | 1.5 | (2,1,-3,2) |
| 80.13 | 1.1977 | 13.9 | (4,-2,-2,0) |
| 80.13 | 1.1977 | 6.9 | (2,2,-4,0) |
| 85.05 | 1.1406 | 2.0 | (3,0,-3,2) |
| 86.20 | 1.1282 | 26.3 | (2,0,-2,3) |
| 88.32 | 1.1066 | 1.4 | (4,-3,-1,1) |
Energy Properties
Formation Energy/atom
-0.00735
eV/atom
Energy/atom
-7.81372
eV/atom
Energy above Hull
0.0865
eV/atom
Uncorrected Energy
-7.8137
eV/atom
Volume/atom
10.02
ų
c/a Ratio
0.8419
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.829
Family
Binary Alloy
Matrix Element
Mn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974571
Reference Citation
The crystal structure and related material properties of Mn3Be were obtained from the Materials Project database (MP-ID: mp-974571, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mn3Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79077041
_cell_length_b 4.79077041
_cell_length_c 4.03335700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000570
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Be
_chemical_formula_sum 'Mn6 Be2'
_cell_volume 80.16928091
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.17217300 0.34434500 0.25000000 1.0
Mn Mn1 1 0.65565500 0.82782700 0.25000000 1.0
Mn Mn2 1 0.17217300 0.82782700 0.25000000 1.0
Mn Mn3 1 0.82782700 0.65565500 0.75000000 1.0
Mn Mn4 1 0.34434500 0.17217300 0.75000000 1.0
Mn Mn5 1 0.82782700 0.17217300 0.75000000 1.0
Be Be6 1 0.33333300 0.66666700 0.75000000 1.0
Be Be7 1 0.66666700 0.33333300 0.25000000 1.0
